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CHEMBRIDGE-ZINC04978317

MMsINC code: MMs00817066

Type: Neutral
Formula: C17H21ClN2O2
SMILES:   Clc1cc(N2C(=O)C(NCC3CCCCC3)CC2=O)ccc1
InChI:   InChI=1/C17H21ClN2O2/c18-13-7-4-8-14(9-13)20-16(21)10-15(17(20)22)19-11-12-5-2-1-3-6-12/h4,7-9,12,15,19H,1-3,5-6,10-11H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=56.6808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.82 g/mol  logS: -4.57465  SlogP: 3.1418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931167  Sterimol/B1: 2.40428  Sterimol/B2: 4.23478  Sterimol/B3: 5.38366
  Sterimol/B4: 5.86704  Sterimol/L: 15.7617 
 
 Surface and Volume Properties
  Accessible surface: 573.815  Positive charged surface: 347.69  Negative charged surface: 226.125  Volume: 303.75
  Hydrophobic surface: 496.87  Hydrophilic surface: 76.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.